N-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide

C22H24N2O4 — CID 24789445

IUPACN-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1
InChIInChI=1S/C22H24N2O4/c1-2-27-17-10-8-16(9-11-17)23-21(25)19-7-3-5-15-13-24(22(26)20(15)19)14-18-6-4-12-28-18/h3,5,7-11,18H,2,4,6,12-14H2,1H3,(H,23,25)
InChIKeySXBMPRFDKLCDPX-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.47
Rot. Bonds6

About N-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide

N-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide (PubChem CID 24789445) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
PubChem CID24789445
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC NameN-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1
InChIInChI=1S/C22H24N2O4/c1-2-27-17-10-8-16(9-11-17)23-21(25)19-7-3-5-15-13-24(22(26)20(15)19)14-18-6-4-12-28-18/h3,5,7-11,18H,2,4,6,12-14H2,1H3,(H,23,25)
InChIKeySXBMPRFDKLCDPX-UHFFFAOYSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide (CID 24789445) is N-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide is CCOc1ccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide?
The InChIKey is SXBMPRFDKLCDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-2-27-17-10-8-16(9-11-17)23-21(25)19-7-3-5-15-13-24(22(26)20(15)19)14-18-6-4-12-28-18/h3,5,7-11,18H,2,4,6,12-14H2,1H3,(H,23,25).
What are the key properties of N-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide?
N-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide is sourced from PubChem (CID 24789445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).